[Au12 (SR)6 ]2- , As Smaller 8-Electron Gold Nanocluster Retaining an SP3 -Core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations.
Chemphyschem
; 2018 Apr 26.
Article
em En
| MEDLINE
| ID: mdl-29697900
Exploring the versatility of atomically precise clusters is a relevant issue in the design of functional nanostructures. Superatomic clusters offer an ideal framework to gain further understanding of the different distinctive size-dependent physical and chemical properties. Here, we propose [Au12 (SR)6 ]2- as a minimal 8-electron superatom related to the prototypical [Au25 (SR)18 ]- cluster, depicting half of its core-mass (2.3â
kDa vs 5.0â
kDa). The [Au12 (SMe)6 ]2- cluster fulfills a 1S2 1P6 electronic configuration, with a distorted tetrahedral Au8 core further viewed as an SP3 -hybridized superatom. The distinctive optical properties show a blue-shift for the first relevant 1Pâ1D transition, in comparison to [Au25 (SR)18 ]- . In addition, chiroptical activity is observed, denoting intrinsic core chirality. We expect that our results can shed light into the variation of the molecular properties according to the size-dependent properties, and serve as guidelines for further experimental exploration of minimal or ultrasmall nanoclusters.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Chemphyschem
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
Chile
País de publicação:
Alemanha